USER MOD reduce.3.24.130724 H: found=0, std=0, add=174, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 172 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 810 CYS SG : rot 80:sc= 0.377 USER MOD Set 1.2: A 813 CYS SG : rot -38:sc= -1.08 USER MOD Set 1.3: A 826 HIS : no HD1:sc= -2.56! K(o=-3.3!,f=-6.1) USER MOD Single : A 808 TYR OH : rot 180:sc= 0 USER MOD Single : A 811 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 815 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 820 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 821 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 135 N TYR A 808 -1.887 -3.631 -4.379 1.00 0.00 N ATOM 136 CA TYR A 808 -2.016 -2.555 -3.404 1.00 0.00 C ATOM 137 C TYR A 808 -3.416 -1.949 -3.442 1.00 0.00 C ATOM 138 O TYR A 808 -4.040 -1.871 -4.500 1.00 0.00 O ATOM 139 CB TYR A 808 -0.971 -1.469 -3.670 1.00 0.00 C ATOM 140 CG TYR A 808 0.409 -2.015 -3.959 1.00 0.00 C ATOM 141 CD1 TYR A 808 1.313 -2.254 -2.931 1.00 0.00 C ATOM 142 CD2 TYR A 808 0.809 -2.292 -5.261 1.00 0.00 C ATOM 143 CE1 TYR A 808 2.575 -2.752 -3.191 1.00 0.00 C ATOM 144 CE2 TYR A 808 2.069 -2.791 -5.529 1.00 0.00 C ATOM 145 CZ TYR A 808 2.948 -3.019 -4.491 1.00 0.00 C ATOM 146 OH TYR A 808 4.204 -3.515 -4.755 1.00 0.00 O ATOM 0 HA TYR A 808 -1.849 -2.976 -2.413 1.00 0.00 H new ATOM 0 HB2 TYR A 808 -1.297 -0.862 -4.515 1.00 0.00 H new ATOM 0 HB3 TYR A 808 -0.917 -0.808 -2.805 1.00 0.00 H new ATOM 0 HD1 TYR A 808 1.024 -2.047 -1.911 1.00 0.00 H new ATOM 0 HD2 TYR A 808 0.124 -2.114 -6.076 1.00 0.00 H new ATOM 0 HE1 TYR A 808 3.266 -2.931 -2.380 1.00 0.00 H new ATOM 0 HE2 TYR A 808 2.364 -3.002 -6.546 1.00 0.00 H new ATOM 0 HH TYR A 808 4.306 -3.649 -5.720 1.00 0.00 H new ATOM 156 N GLU A 809 -3.901 -1.522 -2.281 1.00 0.00 N ATOM 157 CA GLU A 809 -5.227 -0.923 -2.181 1.00 0.00 C ATOM 158 C GLU A 809 -5.287 0.076 -1.029 1.00 0.00 C ATOM 159 O GLU A 809 -5.234 -0.305 0.141 1.00 0.00 O ATOM 160 CB GLU A 809 -6.287 -2.009 -1.986 1.00 0.00 C ATOM 161 CG GLU A 809 -7.643 -1.647 -2.568 1.00 0.00 C ATOM 162 CD GLU A 809 -8.636 -2.790 -2.489 1.00 0.00 C ATOM 163 OE1 GLU A 809 -8.439 -3.798 -3.199 1.00 0.00 O ATOM 164 OE2 GLU A 809 -9.610 -2.677 -1.715 1.00 0.00 O ATOM 0 H GLU A 809 -3.396 -1.579 -1.397 1.00 0.00 H new ATOM 0 HA GLU A 809 -5.429 -0.391 -3.111 1.00 0.00 H new ATOM 0 HB2 GLU A 809 -5.938 -2.933 -2.447 1.00 0.00 H new ATOM 0 HB3 GLU A 809 -6.400 -2.208 -0.920 1.00 0.00 H new ATOM 0 HG2 GLU A 809 -8.044 -0.785 -2.035 1.00 0.00 H new ATOM 0 HG3 GLU A 809 -7.519 -1.349 -3.609 1.00 0.00 H new ATOM 171 N CYS A 810 -5.398 1.355 -1.369 1.00 0.00 N ATOM 172 CA CYS A 810 -5.465 2.411 -0.365 1.00 0.00 C ATOM 173 C CYS A 810 -6.307 1.972 0.829 1.00 0.00 C ATOM 174 O CYS A 810 -7.124 1.059 0.724 1.00 0.00 O ATOM 175 CB CYS A 810 -6.050 3.687 -0.975 1.00 0.00 C ATOM 176 SG CYS A 810 -5.834 5.171 0.059 1.00 0.00 S ATOM 0 H CYS A 810 -5.444 1.686 -2.333 1.00 0.00 H new ATOM 0 HA CYS A 810 -4.452 2.614 -0.018 1.00 0.00 H new ATOM 0 HB2 CYS A 810 -5.583 3.861 -1.944 1.00 0.00 H new ATOM 0 HB3 CYS A 810 -7.114 3.535 -1.157 1.00 0.00 H new ATOM 0 HG CYS A 810 -4.627 5.631 -0.089 1.00 0.00 H new ATOM 181 N ASN A 811 -6.102 2.632 1.965 1.00 0.00 N ATOM 182 CA ASN A 811 -6.842 2.310 3.180 1.00 0.00 C ATOM 183 C ASN A 811 -7.826 3.423 3.528 1.00 0.00 C ATOM 184 O ASN A 811 -8.897 3.167 4.076 1.00 0.00 O ATOM 185 CB ASN A 811 -5.876 2.086 4.345 1.00 0.00 C ATOM 186 CG ASN A 811 -5.202 0.729 4.285 1.00 0.00 C ATOM 187 OD1 ASN A 811 -4.074 0.604 3.808 1.00 0.00 O ATOM 188 ND2 ASN A 811 -5.893 -0.297 4.768 1.00 0.00 N ATOM 0 H ASN A 811 -5.430 3.392 2.069 1.00 0.00 H new ATOM 0 HA ASN A 811 -7.405 1.394 3.002 1.00 0.00 H new ATOM 0 HB2 ASN A 811 -5.116 2.867 4.338 1.00 0.00 H new ATOM 0 HB3 ASN A 811 -6.418 2.178 5.286 1.00 0.00 H new ATOM 0 HD21 ASN A 811 -5.492 -1.235 4.753 1.00 0.00 H new ATOM 0 HD22 ASN A 811 -6.825 -0.147 5.154 1.00 0.00 H new ATOM 195 N GLU A 812 -7.454 4.657 3.203 1.00 0.00 N ATOM 196 CA GLU A 812 -8.305 5.809 3.482 1.00 0.00 C ATOM 197 C GLU A 812 -9.612 5.721 2.700 1.00 0.00 C ATOM 198 O GLU A 812 -10.693 5.940 3.248 1.00 0.00 O ATOM 199 CB GLU A 812 -7.575 7.107 3.132 1.00 0.00 C ATOM 200 CG GLU A 812 -6.763 7.678 4.283 1.00 0.00 C ATOM 201 CD GLU A 812 -5.584 6.802 4.656 1.00 0.00 C ATOM 202 OE1 GLU A 812 -4.559 6.851 3.945 1.00 0.00 O ATOM 203 OE2 GLU A 812 -5.686 6.067 5.661 1.00 0.00 O ATOM 0 H GLU A 812 -6.571 4.885 2.747 1.00 0.00 H new ATOM 0 HA GLU A 812 -8.538 5.807 4.547 1.00 0.00 H new ATOM 0 HB2 GLU A 812 -6.912 6.924 2.286 1.00 0.00 H new ATOM 0 HB3 GLU A 812 -8.305 7.849 2.810 1.00 0.00 H new ATOM 0 HG2 GLU A 812 -6.402 8.670 4.011 1.00 0.00 H new ATOM 0 HG3 GLU A 812 -7.409 7.801 5.152 1.00 0.00 H new ATOM 210 N CYS A 813 -9.506 5.400 1.415 1.00 0.00 N ATOM 211 CA CYS A 813 -10.677 5.284 0.555 1.00 0.00 C ATOM 212 C CYS A 813 -10.867 3.844 0.086 1.00 0.00 C ATOM 213 O CYS A 813 -11.963 3.292 0.170 1.00 0.00 O ATOM 214 CB CYS A 813 -10.544 6.212 -0.653 1.00 0.00 C ATOM 215 SG CYS A 813 -8.986 6.012 -1.576 1.00 0.00 S ATOM 0 H CYS A 813 -8.619 5.215 0.946 1.00 0.00 H new ATOM 0 HA CYS A 813 -11.552 5.578 1.135 1.00 0.00 H new ATOM 0 HB2 CYS A 813 -11.380 6.033 -1.329 1.00 0.00 H new ATOM 0 HB3 CYS A 813 -10.623 7.245 -0.315 1.00 0.00 H new ATOM 0 HG CYS A 813 -8.012 5.801 -0.742 1.00 0.00 H new ATOM 220 N GLY A 814 -9.790 3.242 -0.409 1.00 0.00 N ATOM 221 CA GLY A 814 -9.858 1.872 -0.884 1.00 0.00 C ATOM 222 C GLY A 814 -9.463 1.744 -2.342 1.00 0.00 C ATOM 223 O GLY A 814 -9.688 0.707 -2.966 1.00 0.00 O ATOM 0 H GLY A 814 -8.872 3.678 -0.490 1.00 0.00 H new ATOM 0 HA2 GLY A 814 -9.203 1.247 -0.277 1.00 0.00 H new ATOM 0 HA3 GLY A 814 -10.872 1.494 -0.751 1.00 0.00 H new ATOM 227 N LYS A 815 -8.872 2.802 -2.888 1.00 0.00 N ATOM 228 CA LYS A 815 -8.444 2.805 -4.282 1.00 0.00 C ATOM 229 C LYS A 815 -7.568 1.594 -4.585 1.00 0.00 C ATOM 230 O LYS A 815 -7.123 0.895 -3.675 1.00 0.00 O ATOM 231 CB LYS A 815 -7.680 4.093 -4.600 1.00 0.00 C ATOM 232 CG LYS A 815 -8.573 5.316 -4.719 1.00 0.00 C ATOM 233 CD LYS A 815 -9.140 5.457 -6.122 1.00 0.00 C ATOM 234 CE LYS A 815 -10.032 6.683 -6.242 1.00 0.00 C ATOM 235 NZ LYS A 815 -10.031 7.237 -7.624 1.00 0.00 N ATOM 0 H LYS A 815 -8.679 3.669 -2.386 1.00 0.00 H new ATOM 0 HA LYS A 815 -9.334 2.753 -4.909 1.00 0.00 H new ATOM 0 HB2 LYS A 815 -6.940 4.269 -3.819 1.00 0.00 H new ATOM 0 HB3 LYS A 815 -7.133 3.960 -5.534 1.00 0.00 H new ATOM 0 HG2 LYS A 815 -9.390 5.243 -4.001 1.00 0.00 H new ATOM 0 HG3 LYS A 815 -8.004 6.210 -4.464 1.00 0.00 H new ATOM 0 HD2 LYS A 815 -8.323 5.528 -6.840 1.00 0.00 H new ATOM 0 HD3 LYS A 815 -9.711 4.564 -6.376 1.00 0.00 H new ATOM 0 HE2 LYS A 815 -11.051 6.420 -5.957 1.00 0.00 H new ATOM 0 HE3 LYS A 815 -9.693 7.448 -5.544 1.00 0.00 H new ATOM 0 HZ1 LYS A 815 -10.651 8.071 -7.664 1.00 0.00 H new ATOM 0 HZ2 LYS A 815 -9.063 7.512 -7.887 1.00 0.00 H new ATOM 0 HZ3 LYS A 815 -10.379 6.515 -8.287 1.00 0.00 H new ATOM 249 N ALA A 816 -7.323 1.352 -5.869 1.00 0.00 N ATOM 250 CA ALA A 816 -6.497 0.228 -6.291 1.00 0.00 C ATOM 251 C ALA A 816 -5.472 0.661 -7.333 1.00 0.00 C ATOM 252 O ALA A 816 -5.811 1.318 -8.317 1.00 0.00 O ATOM 253 CB ALA A 816 -7.370 -0.891 -6.839 1.00 0.00 C ATOM 0 H ALA A 816 -7.685 1.920 -6.635 1.00 0.00 H new ATOM 0 HA ALA A 816 -5.956 -0.141 -5.420 1.00 0.00 H new ATOM 0 HB1 ALA A 816 -6.740 -1.724 -7.151 1.00 0.00 H new ATOM 0 HB2 ALA A 816 -8.060 -1.227 -6.065 1.00 0.00 H new ATOM 0 HB3 ALA A 816 -7.937 -0.524 -7.695 1.00 0.00 H new ATOM 259 N PHE A 817 -4.216 0.288 -7.111 1.00 0.00 N ATOM 260 CA PHE A 817 -3.140 0.640 -8.030 1.00 0.00 C ATOM 261 C PHE A 817 -2.249 -0.567 -8.311 1.00 0.00 C ATOM 262 O PHE A 817 -1.856 -1.288 -7.394 1.00 0.00 O ATOM 263 CB PHE A 817 -2.302 1.784 -7.456 1.00 0.00 C ATOM 264 CG PHE A 817 -3.124 2.868 -6.820 1.00 0.00 C ATOM 265 CD1 PHE A 817 -3.704 2.678 -5.576 1.00 0.00 C ATOM 266 CD2 PHE A 817 -3.318 4.078 -7.467 1.00 0.00 C ATOM 267 CE1 PHE A 817 -4.461 3.674 -4.989 1.00 0.00 C ATOM 268 CE2 PHE A 817 -4.073 5.078 -6.884 1.00 0.00 C ATOM 269 CZ PHE A 817 -4.647 4.875 -5.644 1.00 0.00 C ATOM 0 H PHE A 817 -3.918 -0.258 -6.303 1.00 0.00 H new ATOM 0 HA PHE A 817 -3.590 0.965 -8.968 1.00 0.00 H new ATOM 0 HB2 PHE A 817 -1.611 1.381 -6.716 1.00 0.00 H new ATOM 0 HB3 PHE A 817 -1.698 2.217 -8.253 1.00 0.00 H new ATOM 0 HD1 PHE A 817 -3.563 1.740 -5.059 1.00 0.00 H new ATOM 0 HD2 PHE A 817 -2.874 4.241 -8.438 1.00 0.00 H new ATOM 0 HE1 PHE A 817 -4.907 3.513 -4.019 1.00 0.00 H new ATOM 0 HE2 PHE A 817 -4.214 6.018 -7.398 1.00 0.00 H new ATOM 0 HZ PHE A 817 -5.240 5.654 -5.188 1.00 0.00 H new ATOM 279 N ILE A 818 -1.935 -0.779 -9.585 1.00 0.00 N ATOM 280 CA ILE A 818 -1.090 -1.897 -9.987 1.00 0.00 C ATOM 281 C ILE A 818 0.326 -1.739 -9.444 1.00 0.00 C ATOM 282 O ILE A 818 1.053 -2.720 -9.284 1.00 0.00 O ATOM 283 CB ILE A 818 -1.028 -2.033 -11.520 1.00 0.00 C ATOM 284 CG1 ILE A 818 -0.549 -0.724 -12.150 1.00 0.00 C ATOM 285 CG2 ILE A 818 -2.390 -2.426 -12.072 1.00 0.00 C ATOM 286 CD1 ILE A 818 -0.072 -0.880 -13.577 1.00 0.00 C ATOM 0 H ILE A 818 -2.253 -0.192 -10.356 1.00 0.00 H new ATOM 0 HA ILE A 818 -1.538 -2.798 -9.568 1.00 0.00 H new ATOM 0 HB ILE A 818 -0.315 -2.818 -11.773 1.00 0.00 H new ATOM 0 HG12 ILE A 818 -1.362 0.001 -12.124 1.00 0.00 H new ATOM 0 HG13 ILE A 818 0.262 -0.315 -11.547 1.00 0.00 H new ATOM 0 HG21 ILE A 818 -2.330 -2.518 -13.156 1.00 0.00 H new ATOM 0 HG22 ILE A 818 -2.695 -3.380 -11.643 1.00 0.00 H new ATOM 0 HG23 ILE A 818 -3.122 -1.661 -11.813 1.00 0.00 H new ATOM 0 HD11 ILE A 818 0.253 0.088 -13.960 1.00 0.00 H new ATOM 0 HD12 ILE A 818 0.762 -1.581 -13.607 1.00 0.00 H new ATOM 0 HD13 ILE A 818 -0.887 -1.259 -14.194 1.00 0.00 H new ATOM 298 N TRP A 819 0.710 -0.500 -9.160 1.00 0.00 N ATOM 299 CA TRP A 819 2.039 -0.214 -8.633 1.00 0.00 C ATOM 300 C TRP A 819 1.953 0.365 -7.225 1.00 0.00 C ATOM 301 O TRP A 819 0.931 0.932 -6.837 1.00 0.00 O ATOM 302 CB TRP A 819 2.777 0.760 -9.554 1.00 0.00 C ATOM 303 CG TRP A 819 3.359 0.102 -10.769 1.00 0.00 C ATOM 304 CD1 TRP A 819 2.857 -0.979 -11.435 1.00 0.00 C ATOM 305 CD2 TRP A 819 4.553 0.483 -11.460 1.00 0.00 C ATOM 306 NE1 TRP A 819 3.668 -1.293 -12.499 1.00 0.00 N ATOM 307 CE2 TRP A 819 4.715 -0.411 -12.537 1.00 0.00 C ATOM 308 CE3 TRP A 819 5.501 1.493 -11.275 1.00 0.00 C ATOM 309 CZ2 TRP A 819 5.786 -0.323 -13.422 1.00 0.00 C ATOM 310 CZ3 TRP A 819 6.564 1.578 -12.155 1.00 0.00 C ATOM 311 CH2 TRP A 819 6.699 0.675 -13.218 1.00 0.00 C ATOM 0 H TRP A 819 0.120 0.323 -9.286 1.00 0.00 H new ATOM 0 HA TRP A 819 2.594 -1.151 -8.587 1.00 0.00 H new ATOM 0 HB2 TRP A 819 2.088 1.544 -9.869 1.00 0.00 H new ATOM 0 HB3 TRP A 819 3.577 1.244 -8.993 1.00 0.00 H new ATOM 0 HD1 TRP A 819 1.956 -1.509 -11.165 1.00 0.00 H new ATOM 0 HE1 TRP A 819 3.515 -2.059 -13.155 1.00 0.00 H new ATOM 0 HE3 TRP A 819 5.405 2.194 -10.459 1.00 0.00 H new ATOM 0 HZ2 TRP A 819 5.892 -1.019 -14.241 1.00 0.00 H new ATOM 0 HZ3 TRP A 819 7.303 2.354 -12.021 1.00 0.00 H new ATOM 0 HH2 TRP A 819 7.540 0.769 -13.889 1.00 0.00 H new ATOM 322 N LYS A 820 3.032 0.220 -6.463 1.00 0.00 N ATOM 323 CA LYS A 820 3.080 0.730 -5.098 1.00 0.00 C ATOM 324 C LYS A 820 3.177 2.252 -5.089 1.00 0.00 C ATOM 325 O LYS A 820 2.341 2.934 -4.496 1.00 0.00 O ATOM 326 CB LYS A 820 4.270 0.128 -4.348 1.00 0.00 C ATOM 327 CG LYS A 820 4.480 0.720 -2.965 1.00 0.00 C ATOM 328 CD LYS A 820 3.341 0.363 -2.026 1.00 0.00 C ATOM 329 CE LYS A 820 3.705 0.644 -0.576 1.00 0.00 C ATOM 330 NZ LYS A 820 4.461 -0.485 0.034 1.00 0.00 N ATOM 0 H LYS A 820 3.886 -0.247 -6.768 1.00 0.00 H new ATOM 0 HA LYS A 820 2.157 0.439 -4.596 1.00 0.00 H new ATOM 0 HB2 LYS A 820 4.123 -0.948 -4.255 1.00 0.00 H new ATOM 0 HB3 LYS A 820 5.174 0.277 -4.939 1.00 0.00 H new ATOM 0 HG2 LYS A 820 5.421 0.356 -2.552 1.00 0.00 H new ATOM 0 HG3 LYS A 820 4.563 1.804 -3.041 1.00 0.00 H new ATOM 0 HD2 LYS A 820 2.453 0.934 -2.296 1.00 0.00 H new ATOM 0 HD3 LYS A 820 3.090 -0.691 -2.141 1.00 0.00 H new ATOM 0 HE2 LYS A 820 4.303 1.553 -0.521 1.00 0.00 H new ATOM 0 HE3 LYS A 820 2.796 0.825 -0.002 1.00 0.00 H new ATOM 0 HZ1 LYS A 820 4.691 -0.255 1.022 1.00 0.00 H new ATOM 0 HZ2 LYS A 820 3.881 -1.347 0.005 1.00 0.00 H new ATOM 0 HZ3 LYS A 820 5.341 -0.642 -0.498 1.00 0.00 H new ATOM 344 N SER A 821 4.202 2.779 -5.751 1.00 0.00 N ATOM 345 CA SER A 821 4.410 4.221 -5.817 1.00 0.00 C ATOM 346 C SER A 821 3.084 4.953 -5.999 1.00 0.00 C ATOM 347 O SER A 821 2.743 5.847 -5.224 1.00 0.00 O ATOM 348 CB SER A 821 5.359 4.569 -6.965 1.00 0.00 C ATOM 349 OG SER A 821 6.708 4.563 -6.531 1.00 0.00 O ATOM 0 H SER A 821 4.902 2.229 -6.249 1.00 0.00 H new ATOM 0 HA SER A 821 4.857 4.542 -4.876 1.00 0.00 H new ATOM 0 HB2 SER A 821 5.232 3.852 -7.776 1.00 0.00 H new ATOM 0 HB3 SER A 821 5.107 5.551 -7.365 1.00 0.00 H new ATOM 0 HG SER A 821 7.295 4.787 -7.283 1.00 0.00 H new ATOM 355 N LEU A 822 2.339 4.567 -7.030 1.00 0.00 N ATOM 356 CA LEU A 822 1.049 5.186 -7.315 1.00 0.00 C ATOM 357 C LEU A 822 0.217 5.321 -6.045 1.00 0.00 C ATOM 358 O LEU A 822 -0.427 6.346 -5.817 1.00 0.00 O ATOM 359 CB LEU A 822 0.286 4.363 -8.354 1.00 0.00 C ATOM 360 CG LEU A 822 1.011 4.111 -9.677 1.00 0.00 C ATOM 361 CD1 LEU A 822 0.126 3.323 -10.630 1.00 0.00 C ATOM 362 CD2 LEU A 822 1.440 5.428 -10.309 1.00 0.00 C ATOM 0 H LEU A 822 2.606 3.829 -7.682 1.00 0.00 H new ATOM 0 HA LEU A 822 1.232 6.184 -7.714 1.00 0.00 H new ATOM 0 HB2 LEU A 822 0.035 3.399 -7.911 1.00 0.00 H new ATOM 0 HB3 LEU A 822 -0.655 4.869 -8.569 1.00 0.00 H new ATOM 0 HG LEU A 822 1.904 3.521 -9.473 1.00 0.00 H new ATOM 0 HD11 LEU A 822 0.659 3.154 -11.566 1.00 0.00 H new ATOM 0 HD12 LEU A 822 -0.130 2.364 -10.180 1.00 0.00 H new ATOM 0 HD13 LEU A 822 -0.786 3.886 -10.829 1.00 0.00 H new ATOM 0 HD21 LEU A 822 1.954 5.230 -11.249 1.00 0.00 H new ATOM 0 HD22 LEU A 822 0.561 6.044 -10.499 1.00 0.00 H new ATOM 0 HD23 LEU A 822 2.112 5.955 -9.632 1.00 0.00 H new ATOM 374 N LEU A 823 0.234 4.280 -5.219 1.00 0.00 N ATOM 375 CA LEU A 823 -0.517 4.283 -3.969 1.00 0.00 C ATOM 376 C LEU A 823 0.058 5.301 -2.989 1.00 0.00 C ATOM 377 O LEU A 823 -0.679 5.931 -2.230 1.00 0.00 O ATOM 378 CB LEU A 823 -0.503 2.889 -3.340 1.00 0.00 C ATOM 379 CG LEU A 823 -1.055 2.789 -1.917 1.00 0.00 C ATOM 380 CD1 LEU A 823 -2.533 3.147 -1.891 1.00 0.00 C ATOM 381 CD2 LEU A 823 -0.833 1.392 -1.356 1.00 0.00 C ATOM 0 H LEU A 823 0.760 3.423 -5.393 1.00 0.00 H new ATOM 0 HA LEU A 823 -1.546 4.564 -4.193 1.00 0.00 H new ATOM 0 HB2 LEU A 823 -1.077 2.218 -3.979 1.00 0.00 H new ATOM 0 HB3 LEU A 823 0.524 2.524 -3.336 1.00 0.00 H new ATOM 0 HG LEU A 823 -0.519 3.501 -1.289 1.00 0.00 H new ATOM 0 HD11 LEU A 823 -2.908 3.070 -0.870 1.00 0.00 H new ATOM 0 HD12 LEU A 823 -2.667 4.167 -2.251 1.00 0.00 H new ATOM 0 HD13 LEU A 823 -3.085 2.461 -2.533 1.00 0.00 H new ATOM 0 HD21 LEU A 823 -1.232 1.339 -0.343 1.00 0.00 H new ATOM 0 HD22 LEU A 823 -1.342 0.662 -1.985 1.00 0.00 H new ATOM 0 HD23 LEU A 823 0.235 1.173 -1.337 1.00 0.00 H new ATOM 393 N ILE A 824 1.377 5.458 -3.014 1.00 0.00 N ATOM 394 CA ILE A 824 2.050 6.402 -2.131 1.00 0.00 C ATOM 395 C ILE A 824 1.720 7.841 -2.511 1.00 0.00 C ATOM 396 O ILE A 824 1.275 8.629 -1.676 1.00 0.00 O ATOM 397 CB ILE A 824 3.578 6.212 -2.163 1.00 0.00 C ATOM 398 CG1 ILE A 824 3.945 4.787 -1.744 1.00 0.00 C ATOM 399 CG2 ILE A 824 4.258 7.227 -1.256 1.00 0.00 C ATOM 400 CD1 ILE A 824 5.304 4.342 -2.239 1.00 0.00 C ATOM 0 H ILE A 824 2.001 4.944 -3.636 1.00 0.00 H new ATOM 0 HA ILE A 824 1.689 6.203 -1.122 1.00 0.00 H new ATOM 0 HB ILE A 824 3.928 6.373 -3.183 1.00 0.00 H new ATOM 0 HG12 ILE A 824 3.924 4.720 -0.656 1.00 0.00 H new ATOM 0 HG13 ILE A 824 3.187 4.100 -2.121 1.00 0.00 H new ATOM 0 HG21 ILE A 824 5.337 7.079 -1.290 1.00 0.00 H new ATOM 0 HG22 ILE A 824 4.019 8.235 -1.594 1.00 0.00 H new ATOM 0 HG23 ILE A 824 3.906 7.095 -0.233 1.00 0.00 H new ATOM 0 HD11 ILE A 824 5.497 3.323 -1.904 1.00 0.00 H new ATOM 0 HD12 ILE A 824 5.324 4.376 -3.328 1.00 0.00 H new ATOM 0 HD13 ILE A 824 6.071 5.006 -1.841 1.00 0.00 H new ATOM 412 N VAL A 825 1.941 8.179 -3.777 1.00 0.00 N ATOM 413 CA VAL A 825 1.664 9.523 -4.270 1.00 0.00 C ATOM 414 C VAL A 825 0.174 9.837 -4.202 1.00 0.00 C ATOM 415 O VAL A 825 -0.242 10.975 -4.425 1.00 0.00 O ATOM 416 CB VAL A 825 2.150 9.700 -5.721 1.00 0.00 C ATOM 417 CG1 VAL A 825 1.825 11.097 -6.226 1.00 0.00 C ATOM 418 CG2 VAL A 825 3.642 9.421 -5.821 1.00 0.00 C ATOM 0 H VAL A 825 2.311 7.540 -4.481 1.00 0.00 H new ATOM 0 HA VAL A 825 2.207 10.215 -3.626 1.00 0.00 H new ATOM 0 HB VAL A 825 1.627 8.981 -6.351 1.00 0.00 H new ATOM 0 HG11 VAL A 825 2.176 11.204 -7.253 1.00 0.00 H new ATOM 0 HG12 VAL A 825 0.747 11.254 -6.193 1.00 0.00 H new ATOM 0 HG13 VAL A 825 2.319 11.836 -5.595 1.00 0.00 H new ATOM 0 HG21 VAL A 825 3.968 9.551 -6.853 1.00 0.00 H new ATOM 0 HG22 VAL A 825 4.186 10.114 -5.179 1.00 0.00 H new ATOM 0 HG23 VAL A 825 3.843 8.398 -5.503 1.00 0.00 H new ATOM 428 N HIS A 826 -0.626 8.822 -3.891 1.00 0.00 N ATOM 429 CA HIS A 826 -2.071 8.990 -3.793 1.00 0.00 C ATOM 430 C HIS A 826 -2.492 9.235 -2.347 1.00 0.00 C ATOM 431 O HIS A 826 -3.133 10.239 -2.039 1.00 0.00 O ATOM 432 CB HIS A 826 -2.788 7.757 -4.343 1.00 0.00 C ATOM 433 CG HIS A 826 -4.172 7.577 -3.800 1.00 0.00 C ATOM 434 ND1 HIS A 826 -5.295 8.087 -4.417 1.00 0.00 N ATOM 435 CD2 HIS A 826 -4.612 6.937 -2.692 1.00 0.00 C ATOM 436 CE1 HIS A 826 -6.365 7.770 -3.711 1.00 0.00 C ATOM 437 NE2 HIS A 826 -5.978 7.071 -2.659 1.00 0.00 N ATOM 0 H HIS A 826 -0.298 7.875 -3.703 1.00 0.00 H new ATOM 0 HA HIS A 826 -2.352 9.859 -4.388 1.00 0.00 H new ATOM 0 HB2 HIS A 826 -2.840 7.831 -5.429 1.00 0.00 H new ATOM 0 HB3 HIS A 826 -2.198 6.870 -4.112 1.00 0.00 H new ATOM 0 HD2 HIS A 826 -4.002 6.417 -1.968 1.00 0.00 H new ATOM 0 HE1 HIS A 826 -7.383 8.037 -3.953 1.00 0.00 H new ATOM 0 HE2 HIS A 826 -6.594 6.692 -1.939 1.00 0.00 H new ATOM 445 N GLU A 827 -2.127 8.309 -1.465 1.00 0.00 N ATOM 446 CA GLU A 827 -2.469 8.425 -0.052 1.00 0.00 C ATOM 447 C GLU A 827 -2.302 9.862 0.433 1.00 0.00 C ATOM 448 O GLU A 827 -3.119 10.368 1.202 1.00 0.00 O ATOM 449 CB GLU A 827 -1.596 7.488 0.785 1.00 0.00 C ATOM 450 CG GLU A 827 -1.962 6.020 0.637 1.00 0.00 C ATOM 451 CD GLU A 827 -0.848 5.093 1.083 1.00 0.00 C ATOM 452 OE1 GLU A 827 0.333 5.450 0.893 1.00 0.00 O ATOM 453 OE2 GLU A 827 -1.159 4.011 1.622 1.00 0.00 O ATOM 0 H GLU A 827 -1.595 7.472 -1.704 1.00 0.00 H new ATOM 0 HA GLU A 827 -3.514 8.140 0.067 1.00 0.00 H new ATOM 0 HB2 GLU A 827 -0.553 7.624 0.499 1.00 0.00 H new ATOM 0 HB3 GLU A 827 -1.678 7.770 1.835 1.00 0.00 H new ATOM 0 HG2 GLU A 827 -2.858 5.812 1.221 1.00 0.00 H new ATOM 0 HG3 GLU A 827 -2.206 5.814 -0.405 1.00 0.00 H new ATOM 460 N ARG A 828 -1.236 10.513 -0.022 1.00 0.00 N ATOM 461 CA ARG A 828 -0.959 11.891 0.365 1.00 0.00 C ATOM 462 C ARG A 828 -2.210 12.755 0.231 1.00 0.00 C ATOM 463 O ARG A 828 -2.521 13.559 1.111 1.00 0.00 O ATOM 464 CB ARG A 828 0.167 12.469 -0.493 1.00 0.00 C ATOM 465 CG ARG A 828 -0.250 12.771 -1.923 1.00 0.00 C ATOM 466 CD ARG A 828 0.930 13.238 -2.761 1.00 0.00 C ATOM 467 NE ARG A 828 0.514 13.696 -4.084 1.00 0.00 N ATOM 468 CZ ARG A 828 1.288 14.414 -4.890 1.00 0.00 C ATOM 469 NH1 ARG A 828 2.512 14.755 -4.509 1.00 0.00 N ATOM 470 NH2 ARG A 828 0.839 14.794 -6.079 1.00 0.00 N ATOM 0 H ARG A 828 -0.550 10.108 -0.659 1.00 0.00 H new ATOM 0 HA ARG A 828 -0.647 11.892 1.409 1.00 0.00 H new ATOM 0 HB2 ARG A 828 0.532 13.385 -0.029 1.00 0.00 H new ATOM 0 HB3 ARG A 828 0.999 11.765 -0.507 1.00 0.00 H new ATOM 0 HG2 ARG A 828 -0.686 11.879 -2.372 1.00 0.00 H new ATOM 0 HG3 ARG A 828 -1.024 13.538 -1.923 1.00 0.00 H new ATOM 0 HD2 ARG A 828 1.445 14.047 -2.243 1.00 0.00 H new ATOM 0 HD3 ARG A 828 1.644 12.422 -2.868 1.00 0.00 H new ATOM 0 HE ARG A 828 -0.422 13.451 -4.407 1.00 0.00 H new ATOM 0 HH11 ARG A 828 2.861 14.466 -3.595 1.00 0.00 H new ATOM 0 HH12 ARG A 828 3.104 15.306 -5.130 1.00 0.00 H new ATOM 0 HH21 ARG A 828 -0.102 14.535 -6.375 1.00 0.00 H new ATOM 0 HH22 ARG A 828 1.435 15.345 -6.697 1.00 0.00 H new